5-(2-methoxyphenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazole

• ChemBase ID: 712763
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)16-7-6-10-22(16)19(23)15-11-14(20-21-15)12-25-18-9-5-4-8-17(18)24-3/h4-9,11,13,16H,10,12H2,1-3H3,(H,20,21)
• InChIKey: DPGCCJOWDBEKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• Synonyms: 3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.069071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9501526
• LogD (pH = 7.4): 2.9492586
• Log P: 2.9501653
• Molar Refractivity: 97.4257 cm^3
• Polarizability: 36.533478 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6